[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C18H18N4O4S — CID 42590346

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C18H18N4O4S/c19-7-3-9-22(10-4-8-20)16(23)12-26-17(24)11-15-18(25)21-13-5-1-2-6-14(13)27-15/h1-2,5-6,15H,3-4,9-12H2,(H,21,25)/t15-/m1/s1
InChIKeyHUZXBJNQJWWTDZ-OAHLLOKOSA-N
MW386.43 g/mol
LogP1.69
Rot. Bonds8

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 42590346) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID42590346
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O
InChIInChI=1S/C18H18N4O4S/c19-7-3-9-22(10-4-8-20)16(23)12-26-17(24)11-15-18(25)21-13-5-1-2-6-14(13)27-15/h1-2,5-6,15H,3-4,9-12H2,(H,21,25)/t15-/m1/s1
InChIKeyHUZXBJNQJWWTDZ-OAHLLOKOSA-N
XLogP1.69
TPSA123.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2523773
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276733
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55308762
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276563
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
[2-(4-butylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276838
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2449404
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42898951

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 42590346) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is N#CCCN(CCC#N)C(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is HUZXBJNQJWWTDZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18N4O4S/c19-7-3-9-22(10-4-8-20)16(23)12-26-17(24)11-15-18(25)21-13-5-1-2-6-14(13)27-15/h1-2,5-6,15H,3-4,9-12H2,(H,21,25)/t15-/m1/s1.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 386.43 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 42590346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).